4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid

C8H4BrClO4 — CID 69257584

IUPAC4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C8H4BrClO4/c9-4-1-3(10)2-5-6(4)14-8(13-5)7(11)12/h1-2,8H,(H,11,12)
InChIKeyNHDZJJOSWABSMD-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.28
Rot. Bonds1

About 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid

4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid (PubChem CID 69257584) has the molecular formula C8H4BrClO4 and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid
PubChem CID69257584
Molecular FormulaC8H4BrClO4
Molecular Weight279.47 g/mol
Exact Mass277.90
IUPAC Name4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C8H4BrClO4/c9-4-1-3(10)2-5-6(4)14-8(13-5)7(11)12/h1-2,8H,(H,11,12)
InChIKeyNHDZJJOSWABSMD-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-bromo-7-chloro-1-oxo-2H-isoquinoline-3-carboxylic acid
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methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid (CID 69257584) is 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid is O=C(O)C1Oc2cc(Cl)cc(Br)c2O1.
What is the InChIKey of 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid?
The InChIKey is NHDZJJOSWABSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClO4/c9-4-1-3(10)2-5-6(4)14-8(13-5)7(11)12/h1-2,8H,(H,11,12).
What are the key properties of 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid?
4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid has a molecular weight of 279.47 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-1,3-benzodioxole-2-carboxylic acid is sourced from PubChem (CID 69257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).